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CsTlSnPSe

Alexandria ALEX

Alex-ID: agm002124666 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsTlSnPSe
Alex-ID
agm002124666
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
390.16
ų
Cell a
6.1258
Å
Cell b
4.1518
Å
Cell c
15.4714
Å
α angle
90.00
°
β angle
97.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlSnPSe
Cs
2.00 · 20.0%
P
2.00 · 20.0%
Tl
2.00 · 20.0%
Sn
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2229
eV/atom
Formation energy
-0.2763
eV/atom
Corrected total energy
-35.0154
eV
Raw total energy
-35.0154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1643_spg8

Decomposition

Cs3P7 Sn4P3 Cs4SnSe4 Tl2Se Tl

Computed at

2021-11-15 04:23:26

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002124666).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002124666
data_agm002124666
_cell_length_a     6.12576
_cell_length_b     4.15184
_cell_length_c     15.47145
_cell_angle_alpha  90.00000
_cell_angle_beta   97.46144
_cell_angle_gamma  90.00000
_cell_volume       390.15665
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.15885 0.00000 0.30896 1.00000
  Cs2 Cs 0.15885 0.50000 0.80896 1.00000
  P1 P 0.99319 0.00000 0.97420 1.00000
  P2 P 0.99319 0.50000 0.47420 1.00000
  Tl1 Tl 0.54480 0.00000 0.55057 1.00000
  Tl2 Tl 0.54480 0.50000 0.05057 1.00000
  Sn1 Sn 0.05316 0.00000 0.58420 1.00000
  Sn2 Sn 0.05316 0.50000 0.08420 1.00000
  Se1 Se 0.62024 0.00000 0.91550 1.00000
  Se2 Se 0.62024 0.50000 0.41550 1.00000
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